ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate

C25H28N2O2S2 — CID 19650205

IUPACethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCCCc1ccccc1
InChIInChI=1S/C25H28N2O2S2/c1-2-29-24(28)22-18-21(17-20-14-7-4-8-15-20)31-23(22)27-25(30)26-16-10-9-13-19-11-5-3-6-12-19/h3-8,11-12,14-15,18H,2,9-10,13,16-17H2,1H3,(H2,26,27,30)
InChIKeyZJNOOVMCOKKWND-UHFFFAOYSA-N
MW452.65 g/mol
LogP5.82
Rot. Bonds10

About ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate

ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate (PubChem CID 19650205) has the molecular formula C25H28N2O2S2 and a molecular weight of 452.65 g/mol. Its IUPAC name is ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
PubChem CID19650205
Molecular FormulaC25H28N2O2S2
Molecular Weight452.65 g/mol
Exact Mass452.16
IUPAC Nameethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
SMILESCCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCCCc1ccccc1
InChIInChI=1S/C25H28N2O2S2/c1-2-29-24(28)22-18-21(17-20-14-7-4-8-15-20)31-23(22)27-25(30)26-16-10-9-13-19-11-5-3-6-12-19/h3-8,11-12,14-15,18H,2,9-10,13,16-17H2,1H3,(H2,26,27,30)
InChIKeyZJNOOVMCOKKWND-UHFFFAOYSA-N
XLogP5.82
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.65
LogP ≤ 55.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

methyl 5-methyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate
CID 19650194
ethyl 5-benzyl-2-[4-[2,4-bis(2-methylbutan-2-yl)phenoxy]butylcarbamothioylamino]thiophene-3-carboxylate
CID 19650384
ethyl 2-[(3-acetamidophenyl)carbamothioylamino]-5-benzylthiophene-3-carboxylate
CID 19678512
ethyl 5-benzyl-2-(dipentylcarbamothioylamino)thiophene-3-carboxylate
CID 19653352
ethyl 5-benzyl-2-(3,3-dimethylbutan-2-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19676417
ethyl 5-phenyl-2-(undecylcarbamothioylamino)thiophene-3-carboxylate
CID 19651342
ethyl 5-benzyl-2-[(5-methyl-2-pyridinyl)carbamothioylamino]thiophene-3-carboxylate
CID 19686125
methyl 5-benzyl-2-[2-(4-fluorophenyl)ethylcarbamothioylamino]thiophene-3-carboxylate
CID 19649767
ethyl 5-benzyl-2-[bis(2-methylpropyl)carbamothioylamino]thiophene-3-carboxylate
CID 19653269
ethyl 5-benzyl-2-[(4-methylpiperazin-1-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2957701
ethyl 5-benzyl-2-[(2-methoxycarbonylthiophen-3-yl)carbamothioylamino]thiophene-3-carboxylate
CID 2207231
ethyl 5-benzyl-2-(2-ethylbutanoylamino)thiophene-3-carboxylate
CID 46094830

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate?
The IUPAC name of ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate (CID 19650205) is ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate?
The canonical SMILES for ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate is CCOC(=O)c1cc(Cc2ccccc2)sc1NC(=S)NCCCCc1ccccc1.
What is the InChIKey of ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate?
The InChIKey is ZJNOOVMCOKKWND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O2S2/c1-2-29-24(28)22-18-21(17-20-14-7-4-8-15-20)31-23(22)27-25(30)26-16-10-9-13-19-11-5-3-6-12-19/h3-8,11-12,14-15,18H,2,9-10,13,16-17H2,1H3,(H2,26,27,30).
What are the key properties of ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate?
ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate has a molecular weight of 452.65 g/mol, XLogP of 5.82, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-2-(4-phenylbutylcarbamothioylamino)thiophene-3-carboxylate is sourced from PubChem (CID 19650205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).